LAMMPS (24 Jan 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.52733 3.52733 3.52733 Created orthogonal box = (0 -36.9985 0) to (45.3094 36.9985 8.64016) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.76665 5.38108 5.7601 Created 1321 atoms create_atoms CPU = 0.00185513 secs 1321 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.76665 5.38108 5.7601 Created 1321 atoms create_atoms CPU = 0.00165701 secs 1321 atoms in group lower Displacing atoms ... System init for delete_atoms ... Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10.1329 ghost atom cutoff = 10.1329 binsize = 5.06647, bins = 9 15 2 2 neighbor lists, perpetual/occasional/extra = 1 1 0 (1) command delete_atoms, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair kim, perpetual attributes: full, newton off, cut 10.1329 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 38 atoms, new total = 2604 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10.1329 ghost atom cutoff = 10.1329 binsize = 5.06647, bins = 9 15 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.1329 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 12.44 | 12.44 | 12.44 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10684.544 0 -10684.544 6797.3655 74 0 -10841.403 0 -10841.403 -16697.16 Loop time of 4.31631 on 1 procs for 74 steps with 2604 atoms 95.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10684.5443563 -10841.394111 -10841.4026672 Force two-norm initial, final = 91.3206 0.415749 Force max component initial, final = 13.9263 0.0698586 Final line search alpha, max atom move = 1 0.0698586 Iterations, force evaluations = 74 130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1959 | 4.1959 | 4.1959 | 0.0 | 97.21 Neigh | 0.088479 | 0.088479 | 0.088479 | 0.0 | 2.05 Comm | 0.019409 | 0.019409 | 0.019409 | 0.0 | 0.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0125 | | | 0.29 Nlocal: 2604 ave 2604 max 2604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13681 ave 13681 max 13681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 988934 ave 988934 max 988934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 988934 Ave neighs/atom = 379.775 Neighbor list builds = 2 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Setting up cg style minimization ... Unit style : metal Current step : 74 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 12.82 | 12.82 | 12.82 Mbytes Step Temp E_pair E_mol TotEng Press Volume 74 0 -10841.403 0 -10841.403 -16697.16 28968.326 82 0 -10843.108 0 -10843.108 -4908.3377 28776.959 Loop time of 0.331439 on 1 procs for 8 steps with 2604 atoms 98.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10841.4026672 -10843.1034442 -10843.1075233 Force two-norm initial, final = 478.022 2.20774 Force max component initial, final = 473.697 1.75461 Final line search alpha, max atom move = 5.58428e-05 9.79823e-05 Iterations, force evaluations = 8 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32584 | 0.32584 | 0.32584 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.001246 | 0.001246 | 0.001246 | 0.0 | 0.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004351 | | | 1.31 Nlocal: 2604 ave 2604 max 2604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13374 ave 13374 max 13374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 991192 ave 991192 max 991192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 991192 Ave neighs/atom = 380.642 Neighbor list builds = 0 Dangerous builds = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10.1329 ghost atom cutoff = 10.1329 binsize = 5.06647, bins = 9 15 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.1329 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) compute centro/atom, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) compute pair/local, occasional attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.33 | 12.33 | 12.33 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10843.108 0 -10843.108 -4908.3377 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2604 atoms 314.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 2604 ave 2604 max 2604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13399 ave 13399 max 13399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 993526 ave 993526 max 993526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 993526 Ave neighs/atom = 381.538 Neighbor list builds = 0 Dangerous builds = 0 Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.33 | 12.33 | 12.33 Mbytes Step v_pe_metal c_particle_engsum v_lx_metal v_ly_metal v_lz_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_mindist_metal v_csymsum_metal 0 -10843.108 -10843.108 44.98332 73.99694 8.6452912 -4908.3377 -4908.3377 -96.986117 -14566.771 -61.256164 2.3168903 2100.3707 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2604 atoms 186.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.146e-06 | | |100.00 Nlocal: 2604 ave 2604 max 2604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13399 ave 13399 max 13399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 496763 ave 496763 max 496763 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 993526 ave 993526 max 993526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 993526 Ave neighs/atom = 381.538 Neighbor list builds = 0 Dangerous builds = 0 2604 -10843.107523255 eV 2.31689029168508 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05